8U0Q
 
 | | Co-crystal structure of optimized analog TDI-13537 provided new insights into the potency determinants of the sulfonamide inhibitor series | | Descriptor: | Dihydrolipoyl dehydrogenase, FLAVIN-ADENINE DINUCLEOTIDE, GLYCEROL, ... | | Authors: | Dementiev, A.A, Michino, M, Vendome, J, Ginn, J, Bryk, R, Olland, A. | | Deposit date: | 2023-08-29 | | Release date: | 2024-01-03 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
Acs Bio Med Chem Au, 3, 2023
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2IGA
 | | Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations. | | Descriptor: | (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE, 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED, ... | | Authors: | Kovaleva, E.G, Lipscomb, J.D. | | Deposit date: | 2006-09-22 | | Release date: | 2007-04-24 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structures of Fe2+ dioxygenase superoxo, alkylperoxo, and bound product intermediates
Science, 316, 2007
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5ML8
 | | The crystal structure of PDE6D in complex to inhibitor-4 | | Descriptor: | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ~{N}4-[(4-chlorophenyl)methyl]-~{N}4-cyclopentyl-~{N}1-(phenylmethyl)-~{N}1-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide | | Authors: | Fansa, E.K, Martin-Gago, P, Waldmann, H, Wittinghofer, A. | | Deposit date: | 2016-12-06 | | Release date: | 2017-02-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A PDE6 delta-KRas Inhibitor Chemotype with up to Seven H-Bonds and Picomolar Affinity that Prevents Efficient Inhibitor Release by Arl2.
Angew. Chem. Int. Ed. Engl., 56, 2017
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8TC9
 | | Human asparaginyl-tRNA synthetase bound to OSM-S-106 | | Descriptor: | Asparagine--tRNA ligase, cytoplasmic, GLYCEROL, ... | | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2023-06-30 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Nat Commun, 15, 2024
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5UZS
 | | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from Clostridium perfringens Complexed with IMP and P200 | | Descriptor: | 1,2-ETHANEDIOL, 3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Maltseva, N, Kim, Y, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D.R, Hedstrom, L, Joachimiak, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-27 | | Release date: | 2017-03-22 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (2.367 Å) | | Cite: | Crystal Structure of Inosine 5'-monophosphate Dehydrogenase from
Clostridium perfringens
Complexed with IMP and P200
To Be Published
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5JWV
 | | T4 Lysozyme L99A/M102Q with Ethylbenzene Bound | | Descriptor: | Endolysin, PHENYLETHANE | | Authors: | Lee, H, Fischer, M, Shoichet, B.K, Liu, S.-Y. | | Deposit date: | 2016-05-12 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Hydrogen Bonding of 1,2-Azaborines in the Binding Cavity of T4 Lysozyme Mutants: Structures and Thermodynamics.
J.Am.Chem.Soc., 138, 2016
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3UWN
 | | The 3-MBT repeat domain of L3MBTL1 in complex with a methyl-lysine mimic | | Descriptor: | Lethal(3)malignant brain tumor-like protein 1, UNKNOWN ATOM OR ION, [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone} | | Authors: | Zhong, N, Tempel, W, Wernimont, A.K, Graslund, S, Ingerman, L.A, Korboukh, V, Kireev, D.B, Gao, C, Frye, S.V, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-12-02 | | Release date: | 2012-03-07 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The 3-MBT repeat domain of L3MBTL1 in complex with a methyl-lysine mimic
To be Published
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3UTU
 | | High affinity inhibitor of human thrombin | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2S)-2-[(3-chloro-4-methoxybenzene)sulfonamido]-3-{[(4-cyanophenyl)methyl]carbamoyl}propanoyl]pyrrolidine-2-carboxamide, Hirudin variant-1, SODIUM ION, ... | | Authors: | Baum, B, Steinmetzer, T, Heine, A, Klebe, G. | | Deposit date: | 2011-11-26 | | Release date: | 2012-08-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Beyond heparinization: design of highly potent thrombin inhibitors suitable for surface coupling
Chemmedchem, 7, 2012
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2ZDX
 | | Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4 | | Descriptor: | 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol, Pyruvate dehydrogenase kinase isozyme 4 | | Authors: | Kawamoto, M, Shiromizu, I, Kukimoto-niino, M, Tokmakov, A, Terada, T, Shirouzu, M, Matsusue, T, Yokoyama, S. | | Deposit date: | 2007-11-30 | | Release date: | 2008-12-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4.
Acta Crystallogr.,Sect.D, 67, 2011
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3V11
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4B5B
 | | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | | Descriptor: | CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide | | Authors: | Alphey, M.S, Pirrie, L, Torrie, L.S, Gardiner, M, Westwood, N.J, Gray, D, Naismith, J.H. | | Deposit date: | 2012-08-03 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.055 Å) | | Cite: | Allosteric competitive inhibitors of the glucose-1-phosphate thymidylyltransferase (RmlA) from Pseudomonas aeruginosa.
ACS Chem. Biol., 8, 2013
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2WBD
 | | FRUCTOSE-1,6-BISPHOSPHATASE(D-FRUCTOSE-1,6-BISPHOSPHATE-1- PHOSPHOHYDROLASE) (E.C.3.1.3.11) COMPLEXED WITH AN AMP SITE INHIBITOR | | Descriptor: | FRUCTOSE-1,6-BISPHOSPHATASE 1, N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide | | Authors: | Ruf, A, Joseph, C, Benz, J, Fol, B, Tetaz, T, Kitas, E, Mohr, P, Kuhn, B, Wessel, H.P, Hebeisen, P, Haap, W, Huber, W, Alvarez Sanchez, R, Paehler, A, Bernadeau, A, Gubler, M, Schott, B, Tozzo, E. | | Deposit date: | 2009-02-26 | | Release date: | 2009-12-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Sulfonylureido Thiazoles as Fructose-1,6-Bisphosphatase Inhibitors for the Treatment of Type-2 Diabetes.
Bioorg.Med.Chem.Lett., 20, 2010
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4HDK
 | | Crystal Structure of ArsAB in Complex with Phloroglucinol | | Descriptor: | 1,2-ETHANEDIOL, ArsA, ArsB, ... | | Authors: | Newmister, S.A, Chan, C.H, Escalante-Semerena, J.C, Rayment, I. | | Deposit date: | 2012-10-02 | | Release date: | 2012-10-24 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structural Insights into the Function of the Nicotinate Mononucleotide:phenol/p-cresol Phosphoribosyltransferase (ArsAB) Enzyme from Sporomusa ovata.
Biochemistry, 51, 2012
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5UUZ
 | | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Bacillus anthracis in the complex with IMP and the inhibitor P200 | | Descriptor: | 3-(2-{[(4-chlorophenyl)carbamoyl]amino}propan-2-yl)-N-hydroxybenzene-1-carboximidamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase, ... | | Authors: | Kim, Y, Maltseva, N, Mulligan, R, Makowska-Grzyska, M, Gu, M, Gollapalli, D, Hedstrom, L, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2017-02-17 | | Release date: | 2017-03-08 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.496 Å) | | Cite: | Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from
Bacillus anthracis in the complex with IMP and the inhibitor P200
To Be Published
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3UQU
 | | Crystal structure of BACE1 with its inhibitor | | Descriptor: | Beta-secretase 1, CHLORIDE ION, N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide, ... | | Authors: | Chen, T.T, Chen, W.Y, Xu, Y.C. | | Deposit date: | 2011-11-21 | | Release date: | 2012-11-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Flexibility of the Flap in the Active Site of BACE1 as Revealed by Crystal Structures and MD simulations
to be published
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7ZKI
 | | Cryo-EM structure of aIF1A:aIF5B:Met-tRNAiMet complex from a Pyrococcus abyssi 30S initiation complex | | Descriptor: | MAGNESIUM ION, METHIONINE, Met-tRNAiMet, ... | | Authors: | Coureux, P.D, Bourgeois, G, Mechulam, Y, Schmitt, E, Kazan, R. | | Deposit date: | 2022-04-13 | | Release date: | 2022-07-20 | | Last modified: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Role of aIF5B in archaeal translation initiation.
Nucleic Acids Res., 50, 2022
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8W47
 | | X-ray crystal structure of V30M-TTR in complex with isorhapontigenin | | Descriptor: | 5-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]benzene-1,3-diol, SODIUM ION, Transthyretin | | Authors: | Yokoyama, T. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Resveratrol Derivatives Inhibit Transthyretin Fibrillization: Structural Insights into the Interactions between Resveratrol Derivatives and Transthyretin.
J.Med.Chem., 66, 2023
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4EB9
 | | cIAP1-BIR3 in complex with a divalent Smac mimetic | | Descriptor: | (3S,6S,7S,9aS,3'S,6'S,7'S,9a'S)-N,N'-(benzene-1,4-diylbis{butane-4,1-diyl-1H-1,2,3-triazole-1,4-diyl[(S)-phenylmethanediyl]})bis[7-(hydroxymethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide], Baculoviral IAP repeat-containing protein 2, ZINC ION | | Authors: | Cossu, F, Mastrangelo, E, Bolognesi, M, Milani, M. | | Deposit date: | 2012-03-23 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural insight into inhibitor of apoptosis proteins recognition by a potent divalent smac-mimetic.
Plos One, 7, 2012
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5WE9
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7b (SRI-29731) | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide, MAGNESIUM ION, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-07-07 | | Release date: | 2017-12-27 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.804 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
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8BL1
 | | Human Sirt6 in complex with the inhibitor S6039 and ADP-ribose | | Descriptor: | 2-azanyl-5-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]sulfonyl-benzenesulfonamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | You, W, Steegborn, C. | | Deposit date: | 2022-11-09 | | Release date: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen
To Be Published
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3AAV
 | | Bovine beta-trypsin bound to meta-diamidino schiff base copper (II) chelate | | Descriptor: | 3,3'-[ethane-1,2-diylbis(nitrilomethylylidene)]bis(4-hydroxybenzenecarboximidamide), CALCIUM ION, COPPER (II) ION, ... | | Authors: | Iyaguchi, D, Kawano, S, Toyota, E. | | Deposit date: | 2009-11-26 | | Release date: | 2010-04-07 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis for the design of novel Schiff base metal chelate inhibitors of trypsin
Bioorg.Med.Chem., 18, 2010
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5WM5
 | | Crystal Structure of CahJ in Complex with 5-Methylsalicyl Adenylate | | Descriptor: | 9-(5-O-{(S)-hydroxy[(2-hydroxy-5-methylbenzene-1-carbonyl)oxy]phosphoryl}-alpha-L-lyxofuranosyl)-9H-purin-6-amine, ACETATE ION, GLYCEROL, ... | | Authors: | Sikkema, A.P, Smith, J.L. | | Deposit date: | 2017-07-28 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.797 Å) | | Cite: | A Defined and Flexible Pocket Explains Aryl Substrate Promiscuity of the Cahuitamycin Starter Unit-Activating Enzyme CahJ.
Chembiochem, 19, 2018
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9C8J
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2QNQ
 | | HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor | | Descriptor: | CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) | | Authors: | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | | Deposit date: | 2007-07-19 | | Release date: | 2008-04-15 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
J.Med.Chem., 51, 2008
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5NAL
 | | The crystal structure of inhibitor-15 covalently bound to PDE6D | | Descriptor: | Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta, ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide | | Authors: | Fansa, E.K, Martin-Gago, P, Waldmann, H, Wittinghofer, A. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Covalent Protein Labeling at Glutamic Acids.
Cell Chem Biol, 24, 2017
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